1-methylpiperidine-4-carbaldehyde

• ChemBase ID: 68808
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1(CCC(CC1)C=O)C
• Canonical SMILES: O=CC1CCN(CC1)C
• InChI: InChI=1S/C7H13NO/c1-8-4-2-7(6-9)3-5-8/h6-7H,2-5H2,1H3
• InChIKey: LKIYWJKEOOFVCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidine-4-carbaldehyde
• IUPAC Traditional name: 1-methylpiperidine-4-carbaldehyde
• Synonyms: 1-Methylpiperidine-4-carbaldehyde; 1-Methyl-4-piperidinecarbaldehyde hydrochloride

Database IDs

• CAS Number: 50675-21-3
• MDL Number: MFCD08060051; MFCD12923015
• PubChem SID: 162034538
• PubChem CID: 12535228

CALCULATED PROPERTIES

• Acid pKa: 17.159906
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.8569837
• LogD (pH = 7.4): -1.1282095
• Log P: 0.10466386
• Molar Refractivity: 37.4446 cm^3
• Polarizability: 14.49175 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.4

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90+%; 95+%; 97%
• Salt Data: HCl